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CAS Num: 055418-52-5
SMILES : O=C(CCc(ccc(OCO1)c12)c2)C
CHEM : 2-Butanone, 4-(1,3-benzodioxol-5-yl)-
MOL FOR: C11 H12 O3
MOL WT : 192.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 295.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 78.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000759 (Modified Grain method)
VP (Pa, 25 deg C) : 0.101 (Modified Grain method)
Subcooled liquid VP: 0.00245 mm Hg (25 deg C, Mod-Grain method)
: 0.326 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 892.1
log Kow used: 2.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 76.992 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.17E-009 atm-m3/mole (6.25E-004 Pa-m3/mole)
Group Method: 1.54E-005 atm-m3/mole (1.56E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.152E-007 atm-m3/mole (2.180E-002 Pa-m3/mole)
VP: 0.000759 mm Hg (source: MPBPVP)
WS: 892 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.03 (KowWin est)
Log Kaw used: -6.598 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.628
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9814
Biowin2 (Non-Linear Model) : 0.9926
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5608 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6339 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6870
Biowin6 (MITI Non-Linear Model): 0.7985
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2186
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.327 Pa (0.00245 mm Hg)
Log Koa (Koawin est ): 8.628
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.18E-006
Octanol/air (Koa) model: 0.000104
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000332
Mackay model : 0.000734
Octanol/air (Koa) model: 0.00827
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.0151 E-12 cm3/molecule-sec
Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.421 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000533 (Junge-Pankow, Mackay avg)
0.00827 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 43 L/kg (MCI method)
Log Koc: 1.633 (MCI method)
Koc : 226.7 L/kg (Kow method)
Log Koc: 2.355 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.004 (BCF = 10.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6502 days (HL = 0.2238 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.005 (BCF = 10.12)
Log BAF Arnot-Gobas method (upper trophic) = 1.005 (BAF = 10.12)
log Kow used: 2.03 (estimated)
Volatilization from Water:
Henry LC: 1.54E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 54.12 hours (2.255 days)
Half-Life from Model Lake : 706.7 hours (29.45 days)
Removal In Wastewater Treatment:
Total removal: 3.11 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.16 percent
Total to Air: 0.85 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.362 4.84 1000
Water 30.5 900 1000
Soil 69.1 1.8e+003 1000
Sediment 0.12 8.1e+003 0
Persistence Time: 736 hr